(1-benzoyl-4,4-dimethylpyrrolidin-2-yl)-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid

C29H37N3O5 — CID 90996965

About (1-benzoyl-4,4-dimethylpyrrolidin-2-yl)-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid

(1-benzoyl-4,4-dimethylpyrrolidin-2-yl)-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid (PubChem CID 90996965) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is (1-benzoyl-4,4-dimethylpyrrolidin-2-yl)-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid.

Molecular Properties

• Compound Name: (1-benzoyl-4,4-dimethylpyrrolidin-2-yl)-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid
• PubChem CID: 90996965
• Molecular Formula: C29H37N3O5
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.27
• IUPAC Name: (1-benzoyl-4,4-dimethylpyrrolidin-2-yl)-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid
• SMILES: CCCC[C@@H](C(=O)C(=O)N[C@H](C)c1ccccc1)N(C(=O)O)C1CC(C)(C)CN1C(=O)c1ccccc1
• InChI: InChI=1S/C29H37N3O5/c1-5-6-17-23(25(33)26(34)30-20(2)21-13-9-7-10-14-21)32(28(36)37)24-18-29(3,4)19-31(24)27(35)22-15-11-8-12-16-22/h7-16,20,23-24H,5-6,17-19H2,1-4H3,(H,30,34)(H,36,37)/t20-,23+,24?/m1/s1
• InChIKey: WKFWXYAYUNBPNI-FQCAPJHASA-N
• XLogP: 4.87
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-benzoyl-4,4-dimethylpyrrolidin-2-yl)-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid?

The IUPAC name of (1-benzoyl-4,4-dimethylpyrrolidin-2-yl)-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid (CID 90996965) is (1-benzoyl-4,4-dimethylpyrrolidin-2-yl)-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid.

What is the SMILES notation for (1-benzoyl-4,4-dimethylpyrrolidin-2-yl)-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid?

The canonical SMILES for (1-benzoyl-4,4-dimethylpyrrolidin-2-yl)-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid is CCCC[C@@H](C(=O)C(=O)N[C@H](C)c1ccccc1)N(C(=O)O)C1CC(C)(C)CN1C(=O)c1ccccc1.

What is the InChIKey of (1-benzoyl-4,4-dimethylpyrrolidin-2-yl)-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid?

The InChIKey is WKFWXYAYUNBPNI-FQCAPJHASA-N. The full InChI is InChI=1S/C29H37N3O5/c1-5-6-17-23(25(33)26(34)30-20(2)21-13-9-7-10-14-21)32(28(36)37)24-18-29(3,4)19-31(24)27(35)22-15-11-8-12-16-22/h7-16,20,23-24H,5-6,17-19H2,1-4H3,(H,30,34)(H,36,37)/t20-,23+,24?/m1/s1.

What are the key properties of (1-benzoyl-4,4-dimethylpyrrolidin-2-yl)-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid?

(1-benzoyl-4,4-dimethylpyrrolidin-2-yl)-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid has a molecular weight of 507.63 g/mol, XLogP of 4.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1-benzoyl-4,4-dimethylpyrrolidin-2-yl)-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid is sourced from PubChem (CID 90996965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).